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Results for:
PubChem ID: 7895
Pentan-2-one
Mass-Spectra
Compound Details
Synonymous names
Metylopropyloketon
Ethylacetone
Methylpropyl ketone
Pentanone
XNLICIUVMPYHGG-UHFFFAOYSA-N
Ethyl acetone
METHYL PROPYL KETONE
Methyl-propyl-cetone
Propyl methyl ketone
Metylopropyloketon [Polish]
AC1L1PSR
AC1Q2UJA
2-pentanal
2-Pentanone
Methyl Propyl Ketone FCC
pentanone-2
3bh3
Methyl n-propyl ketone
n-propyl methyl ketone
AC1Q5CH9
UNII-Y4Y2BRI5UL component XNLICIUVMPYHGG-UHFFFAOYSA-N
2-Pentanone, analytical standard
KSC176A8R
Pentan-2-on
PENTAN-2-ONE
ACMC-1C29M
CHEMBL45345
n-C3H7COCH3
NSC5350
UN1249
CTK0H6088
HSDB 158
Methyl-propyl-cetone [French]
P0060
4-methyl-2-butanone
LS-442
RP18455
2-Pentanone (natural)
C01949
LTBB001864
WLN: 3V1
ZINC901192
DTXSID0021888
FEMA Number 2842
LP124906
NSC 5350
NSC-5350
OR034164
OR133565
OR133566
OR251179
UN 1249
ZB015252
A801775
CHEBI:16472
DSSTox_CID_1888
2-Pentanone, 90%
AN-42836
ANW-15861
CJ-04530
DSSTox_GSID_21888
I97392I10V
SC-22796
TRA0046903
DSSTox_RID_76386
LMFA12000003
MFCD00009400
ZINC00901192
AI3-32118
KB-174028
RTR-001876
TR-001876
UNII-I97392I10V
AKOS000121554
I11-0032
BRN 0506058
FEMA No. 2842
FT-0613263
2-Pentanone, reagent grade, >=90%
Tox21_201670
Tox21_303016
107-87-9
F0001-0145
MCULE-7174095676
NCGC00249095-01
NCGC00256617-01
NCGC00259219-01
2-Pentanone, ultrapure grade, >=99.5%
CAS-107-87-9
EINECS 203-528-1
2-Pentanone, 99% 25g
2-Pentanone, >=98%, FCC, FG
2-Pentanone, ReagentPlus(R), >=99%, purified by redistillation
Methyl propyl ketone [UN1249] [Flammable liquid]
MolPort-001-783-786
2-Pentanone, for HPLC, 99.5%
92819-EP2269986A1
92819-EP2287154A1
92819-EP2289879A1
92819-EP2305649A1
161716-EP2287158A1
Methyl propyl ketone [UN1249] [Flammable liquid]
4-01-00-03271 (Beilstein Handbook Reference)
InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H
Microorganism:
Yes
IUPAC name
pentan-2-one
SMILES
CCCC(=O)C
Inchi
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
Formula
CH
3
(CH
2
)
2
COCH
3
PubChem ID
7895
Molweight
86.134
LogP
1.25
Atoms
16
Bonds
15
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Ketones
Ketone
mVOC Specific Details
Volatilization
The Henry's Law constant for 2-pentanone is 8.36X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 2-pentanone is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 12 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 6.6 days(SRC). 2-Pentanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Pentanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 35.4 mm Hg(3).
Literature:
(1) Shiu WY, Mackay D; J Chem Eng Data 42: 22-30 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification 4th ed. NY, NY: Wiley Interscience (1985)
Soil Adsorption
The Koc of 2-pentanone is estimated as 75(SRC), using a log Kow of 0.91(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-pentanone is expected to have high mobility in soil(SRC).
Literature:
(1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 14 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
35.4 mm Hg at 25 deg C
Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.
MS-Links
MS-MS Spectrum 16133
MS-MS Spectrum 16134
MS-MS Spectrum 9463
MS-MS Spectrum 16135
MS-MS Spectrum 9461
MS-MS Spectrum 9462
1D-NMR-Links
1D NMR Spectrum 4041
1D NMR Spectrum 3782
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Bacillus Amyloliquefaciens UCMB5113
na
na
Asari et al., 2016
Bacteria
Citrobacter Freundii
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Coagulase-negative Staphylococci
n/a
Hettinga et al., 2008
Bacteria
Collimonas Fungivorans Ter331
n/a
Garbeva et al., 2013
Bacteria
Collimonas Pratensis Ter91
n/a
Garbeva et al., 2013
Bacteria
Escherichia Coli
n/a
Hettinga et al., 2008
Bacteria
Klebsiella Pneumoniae
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Lactobacillus Casei
fermented milk
Gallegos et al. 2017
Bacteria
Lactobacillus Paracasei Subsp Paracasei
Spanish strain collection CECT
Gallegos et al. 2017
Bacteria
Lactobacillus Rhamnosus LSL 216
na
na
PogaÄić et al., 2016
Bacteria
Paenibacillus Sp. P4
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Pedobacter Sp. V48
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Proteus Vulgaris Sp.
na
na
Su et al., 2016
Bacteria
Pseudochrobactrum Asaccharolyticum YMF3·00201
na
na
Su et al., 2016
Bacteria
Serratia Liquefaciens SM 1302
na
soil, water, plants; digestive tracts of rodents, insects, fish, humans
Schoeller et al., 1997
Bacteria
Serratia Plymuthica PRI-2C
na
maize rhizosphere, Netherlands
Garbeva et al., 2014
Bacteria
Serratia Spp. B2675
n/a
Bruce et al., 2004
Bacteria
Serratia Spp. B675
n/a
Bruce et al., 2004
Bacteria
Staphylococcus Aureus
n/a
Hettinga et al., 2008
Bacteria
Streptococcus Dysgalactiae
n/a
Hettinga et al., 2008
Bacteria
Streptococcus Uberis
n/a
Hettinga et al., 2008
Fungi
Aspergillus Niger
n/a
Meruva et al., 2004
Fungi
Aspergillus Ornatus
n/a
Meruva et al., 2004
Fungi
Chaetomium Globosum
Schleibinger et al.,2005
Fungi
Eurotium Amstelodami
Schleibinger et al.,2005
Fungi
Fusarium Graminearum
Busko et al. 2014
Fungi
Mortierella Isabellina
mor horizon of a spruce forest soil southeastern Sweden
Bengtsson et al 1991
Fungi
Pencillium Chrysogenum
None
None
Meruva et al., 2004
Fungi
Penicillium Brevicompactum
Schleibinger et al.,2005
Fungi
Penicillium Chrysogenum
n/a
Meruva et al., 2004
Fungi
Rhizoctonia Solani AG2-2 IIIB
collection of the Sugar Beet Research Institute, Bergen op Zoom, The Netherlands
Cordovez et al. 2017
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
Fungi
Trichoderma Viride
Hung et al., 2013
Fungi
Tuber Melanosporum
T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).
Splivallo et al., 2007b
Bacteria
Achromobacter Xylosoxidans AF411019
Nematicidal activity
cow dung
XU et al., 2015
Bacteria
Arthrobacter Nicotianae JQ071518
Nematicidal activity
cow dung
XU et al., 2015
Fungi
Fusarium Graminearum 15AcDON
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON 1001ta
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON ZFR 29
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_4
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_9
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1002t
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 11791
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1509
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 8046
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL38369
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL6394
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 15
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 37
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 51
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV 357
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 119
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 23
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 48
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_8
n/a
Busko et al., 2014
Bacteria
Escherichia Coli
National collection of type cultures (NCTC) UK
Tait et al., 2014
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Bacillus Amyloliquefaciens UCMB5113
TSA/LBA
GC/MS
No
Bacteria
Citrobacter Freundii
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Coagulase-negative Staphylococci
Milk
HS-SPME/GC-MS
Bacteria
Collimonas Fungivorans Ter331
sand supplemented with artificial root exudates
Headspace trapping/GC-MS
Bacteria
Collimonas Pratensis Ter91
sand supplemented with artificial root exudates
Headspace trapping/GC-MS
Bacteria
Escherichia Coli
Milk
HS-SPME/GC-MS
Bacteria
Klebsiella Pneumoniae
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Lactobacillus Casei
MRS agar
GC-IMS
yes
Bacteria
Lactobacillus Paracasei Subsp Paracasei
MRS agar
GC-IMS
yes
Bacteria
Lactobacillus Rhamnosus LSL 216
curd-based broth medium
GC/MS
Yes
Bacteria
Paenibacillus Sp. P4
sand containing artificial root exudates
GC/MS
No
Bacteria
Pedobacter Sp. V48
sand containing artificial root exudates
GC/MS
No
Bacteria
Proteus Vulgaris Sp.
LB medium
SPME-GC/MS
No
Bacteria
Pseudochrobactrum Asaccharolyticum YMF3·00201
LB medium
SPME-GC/MS
No
Bacteria
Serratia Liquefaciens SM 1302
AB medium + 1% citrate
GC-FID,GC/MS
Bacteria
Serratia Plymuthica PRI-2C
sand containing artificial root exudates
GC/MS
No
Bacteria
Serratia Spp. B2675
n/a
n/a
Bacteria
Serratia Spp. B675
n/a
n/a
Bacteria
Staphylococcus Aureus
Milk
HS-SPME/GC-MS
Bacteria
Streptococcus Dysgalactiae
Milk
HS-SPME/GC-MS
Bacteria
Streptococcus Uberis
Milk
HS-SPME/GC-MS
Fungi
Aspergillus Niger
Tobacco products.
Closedloop stripping analysis and GC/TOF-MS.
Fungi
Aspergillus Ornatus
Tobacco products.
Closedloop stripping analysis and GC/TOF-MS.
Fungi
Chaetomium Globosum
ingrain wallpaper
GC/MS-SIM
Yes
Fungi
Eurotium Amstelodami
ingrain wallpaper
GC/MS-SIM
Yes
Fungi
Fusarium Graminearum
no
Fungi
Mortierella Isabellina
malt extact agar
diethyl extraction, GC-MS
no
Fungi
Pencillium Chrysogenum
Tobacco products.
Closedloop stripping analysis and GC/TOF-MS.
Yes
Fungi
Penicillium Brevicompactum
ingrain wallpaper
GC/MS-SIM
Yes
Fungi
Penicillium Chrysogenum
Tobacco products.
Closedloop stripping analysis and GC/TOF-MS.
Fungi
Rhizoctonia Solani AG2-2 IIIB
Potato Dextrose Agar2
Tenax TA / TDGC-MS
yes
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
Fungi
Trichoderma Viride
Malt extract agar
Headspace volatiles collected with colomn/TD-GC-MS
Yes
Fungi
Tuber Melanosporum
Yes
Bacteria
Achromobacter Xylosoxidans AF411019
LB liquid
SPME-GC/MS
Bacteria
Arthrobacter Nicotianae JQ071518
LB liquid
SPME-GC/MS
Fungi
Fusarium Graminearum 15AcDON
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON 1001ta
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON ZFR 29
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_4
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1002t
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 11791
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1509
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 8046
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL38369
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL6394
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 15
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 37
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 51
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV 357
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 119
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 23
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 48
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_8
yeast extract sucrose agar
SPME/GC-MS
Bacteria
Escherichia Coli
milk samples
GC-MS(BPX-5)
no